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Zinc in PDB 5c7b: Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5

Protein crystallography data

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5, PDB code: 5c7b was solved by G.Chessari, I.M.Buck, J.E.H.Day, P.J.Day, A.Iqbal, C.N.Johnson, E.J.Lewis, V.Martins, D.Miller, M.Reader, D.C.Rees, S.J.Rich, E.Tamanini, M.Vitorino, G.A.Ward, P.A.Williams, G.Williams, N.E.Wilsher, A.J.-A.Woolford, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 58.97 / 2.68
Space group P 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 71.153, 71.153, 105.386, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 26.5

Zinc Binding Sites:

The binding sites of Zinc atom in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 (pdb code 5c7b). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5, PDB code: 5c7b:

Zinc binding site 1 out of 1 in 5c7b

Go back to Zinc Binding Sites List in 5c7b
Zinc binding site 1 out of 1 in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn401

b:23.7
occ:1.00
NE2 A:HIS320 2.2 24.5 1.0
SG A:CYS300 2.2 25.4 1.0
SG A:CYS327 2.3 22.5 1.0
SG A:CYS303 2.3 24.2 1.0
CE1 A:HIS320 3.0 24.1 1.0
CB A:CYS327 3.1 19.6 1.0
CB A:CYS303 3.1 24.2 1.0
CB A:CYS300 3.2 22.2 1.0
CD2 A:HIS320 3.3 23.3 1.0
N A:CYS303 3.5 22.4 1.0
CA A:CYS303 3.9 23.5 1.0
ND1 A:HIS320 4.2 23.7 1.0
CG A:HIS320 4.3 24.1 1.0
CA A:CYS327 4.4 20.2 1.0
CB A:HIS302 4.5 21.1 1.0
C A:HIS302 4.6 23.1 1.0
CA A:CYS300 4.6 23.9 1.0
CB A:TYR324 4.7 18.0 1.0
C A:CYS303 4.8 23.6 1.0
N A:GLY304 4.9 22.7 1.0
CB A:TYR329 4.9 19.9 1.0
CA A:HIS302 4.9 22.2 1.0
N A:HIS302 4.9 24.7 1.0

Reference:

G.Chessari, I.M.Buck, J.E.Day, P.J.Day, A.Iqbal, C.N.Johnson, E.J.Lewis, V.Martins, D.Miller, M.Reader, D.C.Rees, S.J.Rich, E.Tamanini, M.Vitorino, G.A.Ward, P.A.Williams, G.Williams, N.E.Wilsher, A.J.Woolford. Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of A Non-Alanine Lead Series with Dual Activity Against CIAP1 and Xiap. J.Med.Chem. V. 58 6574 2015.
ISSN: ISSN 0022-2623
PubMed: 26218264
DOI: 10.1021/ACS.JMEDCHEM.5B00706
Page generated: Wed Dec 16 06:06:11 2020

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